3-(4-bromophenyl)-7-hydroxy-4H-chromen-4-one
Basic information
- CAS
96644-05-2- Standard SMILES
O=c1c(-c2ccc(Br)cc2)coc2cc(O)ccc12- InChIKey
NGCRKXKWFTUSKG-UHFFFAOYSA-N- Molecular formula
- C15H9BrO3
- Average molar mass
- 317.13 g/mol
- Monoisotopic mass
- 315.97351
Names & identifiers
- Preferred name
- 3-(4-bromophenyl)-7-hydroxy-4H-chromen-4-one
- IUPAC
- 3-(4-bromophenyl)-7-hydroxychromen-4-one
- English name
- AKOS BBS-00006060
- Molecular formula
- C15H9BrO3
- Molecular weight
- 317.13
Names & synonyms
3-(4-bromophenyl)-7-hydroxy-4H-chromen-4-one96644-05-23-(4-bromophenyl)-7-hydroxychromen-4-oneMFCD012355294H-1-Benzopyran-4-one, 3-(4-bromophenyl)-7-hydroxy-3-(4-bromophenyl)-7-hydroxy-chromen-4-one3-(4-Bromophenyl)-7-hydroxy-4H-1-benzopyran-4-oneAKOS BBS-00006060IFLab1_000422SCHEMBL2549643SCHEMBL30432969DTXSID70419862
Show more names
7-hydroxy-3-(4'-bromophenyl)-4H-1-benzopyran-4-one3-(4-bromophenyl)-7-hydroxy-4H-chromen-4-one(SALTDATA: FREE)
NGCRKXKWFTUSKG-UHFFFAOYSA-NCHEMBRDG-BB 7116632HMS1413D04SBB042191STK888283AKOS000270915IDI1_008641AS-42777
Database identifiers
- CAS
96644-05-2- PubChem CID
- 5398367
- DTXSID
DTXSID70419862
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 385
Physicochemical properties
- Melting point
- 266 · 266-268 °C
- Boiling point
- 486 · 486.0±45.0 °C(Predicted)
- Density
- 1.635 · 1.635±0.06 g/cm3(Predicted)
- pka
- 6.84 · 6.84±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses3-(4-Bromophenyl)-7-hydroxy-4H-1-benzopyran-4-one is used as a reactant in the synthesis of isoflavone derivatives and analogs.
Related reactions
3 records
Compound notes
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